(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C23H16N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C23H16N4O4S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C23H16N4O4S/c24-12-14(22(28)26-23-18(13-25)16-5-2-4-8-21(16)32-23)11-15-9-10-20(31-15)17-6-1-3-7-19(17)27(29)30/h1,3,6-7,9-11H,2,4-5,8H2,(H,26,28) |
| InChIK | YZUJFBAPECNOGS-UHFFFAOYSA-N |
| TotalMolweight | 444.47 |
| Molweight | 444.47 |
| MonoisotopicMass | 444.089226 |
| CLogP | 4.0542 |
| CLogS | -7.715 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 340.96 |
| Relative PSA | 0.34171 |
| PolarSurfaceArea | 163.88 |
| Druglikeness | -9.322 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off